Compound Detail
CHEMBL457044
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CCN(C(=O)Cc1cccc(Cl)c1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL457044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKSQFACSRZWUHK-WNWQKLGWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
510.1
MW (Da)
5.63
ALogP
3
HBA
1
HBD
52.6
PSA (Ų)
0.45
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.81 | 8.81 | 1.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 1.54 | nM | 8.81 | Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells a... | 19171484 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19171484 | 10.1016/j.bmcl.2009.01.009 | C-C chemokine receptor type 5 | 1 |
Data from ChEMBL 36 via Core Engine